3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

C22H24FN3OS — CID 135283530

IUPAC3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2nc(NC(C)(C)C)sc2c1
InChIInChI=1S/C22H24FN3OS/c1-12-16(9-14(10-17(12)23)20(27)24-15-6-7-15)13-5-8-18-19(11-13)28-21(25-18)26-22(2,3)4/h5,8-11,15H,6-7H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyICGRLZTVRMIQMW-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.51
Rot. Bonds4

About 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (PubChem CID 135283530) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
PubChem CID135283530
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2nc(NC(C)(C)C)sc2c1
InChIInChI=1S/C22H24FN3OS/c1-12-16(9-14(10-17(12)23)20(27)24-15-6-7-15)13-5-8-18-19(11-13)28-21(25-18)26-22(2,3)4/h5,8-11,15H,6-7H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyICGRLZTVRMIQMW-UHFFFAOYSA-N
XLogP5.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]benzoyl]amino]carbamate
CID 69316615
3-[4-(cyclohexylmethylamino)-3-fluorophenyl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 135283616
N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide
CID 58656518
N-cyclopropyl-3-fluoro-4-methyl-5-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25060880
N-cyclopropyl-3-fluoro-4-methyl-5-[1-(3-methylphenyl)sulfonylindazol-5-yl]benzamide
CID 10389671
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2-methylbutan-2-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 11689842
N-cyclopropyl-3-(3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-5-fluoro-4-methylbenzamide
CID 25060357
N-cyclopropyl-3-fluoro-5-[1-(3-fluorophenyl)sulfonylindazol-5-yl]-4-methylbenzamide
CID 11754326
N-cyclopropyl-3-fluoro-4-methyl-5-[3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25060362
N-cyclopropyl-3-fluoro-4-methyl-5-[1-(4-morpholin-4-ylphenyl)indazol-5-yl]benzamide
CID 11518436
N-cyclopropyl-3-fluoro-4-methyl-5-[2-(oxan-4-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 52932988
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 12002356

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (CID 135283530) is 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2nc(NC(C)(C)C)sc2c1.
What is the InChIKey of 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The InChIKey is ICGRLZTVRMIQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-12-16(9-14(10-17(12)23)20(27)24-15-6-7-15)13-5-8-18-19(11-13)28-21(25-18)26-22(2,3)4/h5,8-11,15H,6-7H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide has a molecular weight of 397.52 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-1,3-benzothiazol-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 135283530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).